3-(4-oxo-3-prop-2-enyl-2-sulfanylidene-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl)propanenitrile

C16H17N3OS2 — CID 21176341

IUPAC3-(4-oxo-3-prop-2-enyl-2-sulfanylidene-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl)propanenitrile
SMILESC=CCn1c(=O)c2c3c(sc2n(CCC#N)c1=S)CCCC3
InChIInChI=1S/C16H17N3OS2/c1-2-9-18-14(20)13-11-6-3-4-7-12(11)22-15(13)19(16(18)21)10-5-8-17/h2H,1,3-7,9-10H2
InChIKeyJUFKQSYQXDWCBS-UHFFFAOYSA-N
MW331.47 g/mol
LogP3.57
Rot. Bonds4

About 3-(4-oxo-3-prop-2-enyl-2-sulfanylidene-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl)propanenitrile

3-(4-oxo-3-prop-2-enyl-2-sulfanylidene-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl)propanenitrile (PubChem CID 21176341) has the molecular formula C16H17N3OS2 and a molecular weight of 331.47 g/mol. Its IUPAC name is 3-(4-oxo-3-prop-2-enyl-2-sulfanylidene-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl)propanenitrile.

Molecular Properties

Compound Name3-(4-oxo-3-prop-2-enyl-2-sulfanylidene-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl)propanenitrile
PubChem CID21176341
Molecular FormulaC16H17N3OS2
Molecular Weight331.47 g/mol
Exact Mass331.08
IUPAC Name3-(4-oxo-3-prop-2-enyl-2-sulfanylidene-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl)propanenitrile
SMILESC=CCn1c(=O)c2c3c(sc2n(CCC#N)c1=S)CCCC3
InChIInChI=1S/C16H17N3OS2/c1-2-9-18-14(20)13-11-6-3-4-7-12(11)22-15(13)19(16(18)21)10-5-8-17/h2H,1,3-7,9-10H2
InChIKeyJUFKQSYQXDWCBS-UHFFFAOYSA-N
XLogP3.57
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.47
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-oxo-3-prop-2-enyl-2-sulfanylidene-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl)propanenitrile?
The IUPAC name of 3-(4-oxo-3-prop-2-enyl-2-sulfanylidene-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl)propanenitrile (CID 21176341) is 3-(4-oxo-3-prop-2-enyl-2-sulfanylidene-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl)propanenitrile.
What is the SMILES notation for 3-(4-oxo-3-prop-2-enyl-2-sulfanylidene-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl)propanenitrile?
The canonical SMILES for 3-(4-oxo-3-prop-2-enyl-2-sulfanylidene-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl)propanenitrile is C=CCn1c(=O)c2c3c(sc2n(CCC#N)c1=S)CCCC3.
What is the InChIKey of 3-(4-oxo-3-prop-2-enyl-2-sulfanylidene-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl)propanenitrile?
The InChIKey is JUFKQSYQXDWCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3OS2/c1-2-9-18-14(20)13-11-6-3-4-7-12(11)22-15(13)19(16(18)21)10-5-8-17/h2H,1,3-7,9-10H2.
What are the key properties of 3-(4-oxo-3-prop-2-enyl-2-sulfanylidene-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl)propanenitrile?
3-(4-oxo-3-prop-2-enyl-2-sulfanylidene-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl)propanenitrile has a molecular weight of 331.47 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-oxo-3-prop-2-enyl-2-sulfanylidene-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl)propanenitrile is sourced from PubChem (CID 21176341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).